Gaussian 09 GINC-KIMIK2019 CBGUSER 000183625 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1699999999999 0 1 AuxInfo=1/0/N:14,18,17,9,5,16,15,3,13,12,10,4,8,7,11,6,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OOCC3CC3C3C3CC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s6;s7;s5;s4;s2s8s10;s7;s8;s9;s12;s13s15;s1;s2;s3;s3;s5;s5;s9;s9;s10;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30934.inp" -scrdir="/scratch/" chk=000183625.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000183625 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 12 12 13 13 14 14 14 15 15 16 17 17 17 18 18 18 6 17 11 18 4 5 19 20 6 10 9 21 22 7 8 12 11 13 14 23 24 11 25 15 26 16 27 28 29 30 16 31 32 33 34 35 36 37 38 1.3988 1.4517 1.3778 1.4485 1.5019 1.537 1.1126 1.1082 1.3823 1.4282 1.5345 1.1086 1.1063 1.4385 1.4164 1.4273 1.4449 1.4255 1.5271 1.108 1.1073 1.3754 1.0849 1.3745 1.0909 1.3749 1.0917 1.0964 1.0957 1.0956 1.4232 1.0892 1.088 1.0954 1.0929 1.0933 1.0939 1.0977 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 6 11 4 4 4 5 5 19 3 3 6 3 3 3 9 9 21 1 1 4 6 6 8 7 7 11 5 5 5 14 14 23 4 4 11 2 2 8 7 7 15 8 8 16 9 9 9 28 28 29 12 12 16 13 13 15 1 1 1 33 33 34 2 2 2 36 36 37 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 5 19 20 19 20 20 6 10 10 9 21 22 21 22 22 4 7 7 8 12 12 11 13 13 14 23 24 23 24 24 11 25 25 8 10 10 15 26 26 16 27 27 28 29 30 29 30 30 16 31 31 15 32 32 33 34 35 34 35 35 36 37 38 37 38 38 113.2252 117.7709 111.2146 109.8856 109.9146 109.1605 110.3742 106.162 121.7243 119.411 118.8643 111.3742 109.3479 110.1841 110.0072 110.0882 105.6812 119.5384 117.8589 122.4487 118.6302 122.4137 118.9514 117.797 119.6879 122.5134 111.5784 109.814 110.0076 109.649 109.7461 105.8863 119.8236 118.1148 122.0617 111.9196 125.6736 122.4067 120.3692 118.0215 121.5976 120.2277 118.2349 121.5371 111.5232 111.6818 111.2025 107.3311 107.3864 107.4867 120.551 120.6833 118.7649 120.1994 120.8413 118.9582 102.1952 110.1376 110.4884 111.3478 111.3309 111.0258 110.2933 101.7261 110.3036 111.0577 111.9308 111.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 17 17 6 6 6 18 18 11 11 11 5 5 19 19 20 20 4 4 4 19 19 19 20 20 20 3 3 10 10 3 3 6 6 3 3 3 21 21 21 22 22 22 1 1 4 4 6 6 12 12 6 6 8 8 7 7 13 13 7 7 11 11 5 5 5 23 23 23 24 24 24 4 4 25 25 7 7 26 26 8 8 27 27 12 12 31 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 6 6 17 17 17 11 11 18 18 18 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 10 10 10 10 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 8 8 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 4 7 33 34 35 8 10 36 37 38 6 10 6 10 6 10 9 21 22 9 21 22 9 21 22 1 7 1 7 11 25 11 25 14 23 24 14 23 24 14 23 24 8 12 8 12 11 13 11 13 15 26 15 26 2 10 2 10 16 27 16 27 28 29 30 28 29 30 28 29 30 2 8 2 8 16 31 16 31 15 32 15 32 13 32 13 32 -97.3142 87.0843 -178.6525 62.9274 -60.0953 179.3798 -0.5661 -61.9222 -179.827 62.2302 -110.253 69.5188 10.7313 -169.4969 127.2104 -53.0178 -179.5554 58.6533 -57.0865 59.0357 -62.7556 -178.4955 -57.2845 -179.0757 65.1844 2.7483 178.1396 -177.0247 -1.6334 -179.5948 0.4259 0.1835 -179.7957 -179.9938 -58.201 57.9562 -58.5859 63.207 179.3642 57.4821 179.275 -64.5679 177.4879 -1.7093 2.023 -177.1742 -0.9444 179.5057 178.2811 -1.2688 -179.6851 1.539 1.1202 -177.6557 179.6066 -0.4455 -0.8571 179.0908 0.4987 -179.6534 -179.0291 0.8188 59.8559 -60.2368 179.6922 -62.0323 177.875 57.804 -177.9436 61.9637 -58.1073 -179.2073 0.8522 0.7711 -179.1694 -0.1904 -179.8649 178.5409 -1.1335 0.4442 -179.9357 -179.3986 0.2215 -0.6049 179.7679 179.0756 -0.5516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 204 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55716 LenC2= 9895 LenP2D= 31816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.75D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00273 0.00310 0.00403 0.01005 0.01051 0.01487 0.01666 0.01697 0.01732 0.01789 0.01871 0.01926 0.01958 0.01968 0.01978 0.01992 0.02085 0.02100 0.02118 0.02169 0.02176 0.02258 0.03475 0.03508 0.04168 0.04787 0.04825 0.05425 0.05486 0.05567 0.08266 0.08359 0.09153 0.09966 0.10166 0.10514 0.10584 0.12174 0.12220 0.12627 0.14220 0.15995 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16008 0.16026 0.16046 0.16089 0.16151 0.17092 0.21226 0.21839 0.21968 0.22005 0.22163 0.22902 0.23747 0.24587 0.24988 0.25028 0.25117 0.25472 0.26853 0.28747 0.29110 0.29839 0.31226 0.32263 0.32408 0.32758 0.32781 0.32825 0.32903 0.33026 0.33956 0.34069 0.34146 0.34172 0.34216 0.34357 0.34374 0.34460 0.34632 0.34716 0.34870 0.34990 0.35243 0.35348 0.35829 0.37445 0.38137 0.39355 0.39466 0.40275 0.40562 0.41465 0.43318 0.46459 0.47987 0.48341 0.49102 0.50765 0.52374 RFO step: Lambda=-9.53216544D-08. 1 2 3 0.00129297 0.00000117 0.00000000 0.00000062 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.69573 2.79078 2.65528 2.76371 2.87113 2.93855 2.08707 2.09569 2.64617 2.71308 2.91961 2.09316 2.09606 2.72400 2.73072 2.70862 2.72770 2.70335 2.91783 2.09579 2.09729 2.63991 2.06900 2.64102 2.06832 2.64229 2.06625 2.09026 2.09088 2.08937 2.70158 2.07079 2.07036 2.08133 2.09388 2.09265 2.09310 2.07862 2.09311 1.98235 2.05042 1.95875 1.92105 1.91771 1.88892 1.89710 1.87826 2.12969 2.08035 2.07236 1.96597 1.89763 1.91119 1.91560 1.91173 1.85858 2.09164 2.06958 2.12074 2.08219 2.12974 2.07119 2.06526 2.08665 2.13122 1.96748 1.90460 1.90755 1.91309 1.91239 1.85534 2.11769 2.05576 2.10970 2.00296 2.17277 2.10744 2.10751 2.06551 2.10974 2.10288 2.06740 2.11289 1.93605 1.93674 1.94661 1.87788 1.88205 1.88179 2.10082 2.09399 2.08832 2.09705 2.09613 2.08994 1.84754 1.93535 1.94053 1.91808 1.91924 1.90270 1.94097 1.83759 1.94228 1.91548 1.91110 1.91522 -1.67483 1.51919 -3.11563 1.08801 -1.03190 3.12491 -0.01170 -1.05973 -3.13324 1.07605 -1.75628 1.34206 0.34858 -2.83626 2.41398 -0.77086 -3.11704 1.03898 -0.98518 1.04282 -1.08435 -3.10851 -0.99230 -3.11947 1.13955 -0.01789 3.06970 -3.11643 -0.02883 -3.10177 0.04830 -0.00200 -3.13511 3.13569 -1.01759 1.00458 -1.03053 1.09937 3.12154 1.00414 3.13405 -1.12697 3.12882 0.00021 0.04056 -3.08805 -0.02123 3.13117 3.10782 -0.02297 -3.13336 0.03962 0.02114 -3.08907 3.13782 -0.00855 -0.01487 3.12194 0.00735 -3.14077 -3.12301 0.01205 1.04111 -1.04536 3.13940 -1.08400 3.11272 1.01430 -3.11370 1.08302 -1.01540 -3.12618 0.02067 0.00667 -3.12966 -0.00348 -3.13423 3.10593 -0.02482 0.01062 3.13982 -3.12427 0.00493 -0.01274 3.14120 3.11806 -0.01119 -0.00012 -0.00007 -0.00002 0.00003 0.00001 -0.00002 0.00000 0.00001 0.00005 -0.00005 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00005 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00003 0.00001 0.00000 0.00001 0.00001 -0.00004 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 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-0.00074 -0.00074 -0.00076 -0.00014 -0.00011 -0.00004 -0.00001 -0.00001 -0.00002 0.00008 0.00008 -0.00003 0.00013 -0.00013 0.00002 0.00010 -0.00005 0.00011 -0.00004 2.69538 2.79059 2.65516 2.76387 2.87117 2.93848 2.08708 2.09570 2.64626 2.71301 2.91960 2.09316 2.09608 2.72399 2.73060 2.70866 2.72770 2.70342 2.91779 2.09580 2.09731 2.64001 2.06904 2.64102 2.06834 2.64228 2.06626 2.09030 2.09091 2.08939 2.70165 2.07081 2.07038 2.08132 2.09395 2.09273 2.09311 2.07861 2.09313 1.98256 2.05033 1.95880 1.92115 1.91760 1.88884 1.89714 1.87826 2.12962 2.08033 2.07243 1.96591 1.89764 1.91118 1.91562 1.91172 1.85864 2.09185 2.06956 2.12056 2.08231 2.12958 2.07123 2.06536 2.08666 2.13111 1.96745 1.90460 1.90757 1.91308 1.91238 1.85536 2.11777 2.05567 2.10972 2.00303 2.17288 2.10726 2.10748 2.06546 2.10981 2.10286 2.06735 2.11297 1.93603 1.93676 1.94656 1.87788 1.88207 1.88181 2.10082 2.09406 2.08825 2.09705 2.09621 2.08987 1.84748 1.93546 1.94047 1.91811 1.91926 1.90265 1.94092 1.83751 1.94216 1.91559 1.91112 1.91533 -1.67582 1.51811 -3.11608 1.08750 -1.03239 3.12447 -0.01211 -1.05957 -3.13314 1.07613 -1.75407 1.34391 0.35079 -2.83441 2.41619 -0.76902 -3.11733 1.03870 -0.98554 1.04242 -1.08474 -3.10897 -0.99267 -3.11983 1.13912 -0.01806 3.06962 -3.11623 -0.02855 -3.10151 0.04846 -0.00209 -3.13531 3.13505 -1.01826 1.00395 -1.03119 1.09869 3.12090 1.00356 3.13344 -1.12753 3.12864 -0.00022 0.04029 -3.08857 -0.02117 3.13115 3.10812 -0.02274 -3.13327 0.03962 0.02098 -3.08932 3.13797 -0.00843 -0.01464 3.12214 0.00721 -3.14081 -3.12323 0.01193 1.04037 -1.04611 3.13864 -1.08472 3.11199 1.01355 -3.11443 1.08228 -1.01616 -3.12633 0.02056 0.00663 -3.12967 -0.00349 -3.13425 3.10602 -0.02475 0.01059 3.13995 -3.12440 0.00495 -0.01263 3.14115 3.11817 -0.01123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000016 0.005572 0.001293 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.441407e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 12 12 13 13 14 14 14 15 15 16 17 17 17 18 18 18 6 17 11 18 4 5 19 20 6 10 9 21 22 7 8 12 11 13 14 23 24 11 25 15 26 16 27 28 29 30 16 31 32 33 34 35 36 37 38 1.4265 1.4768 1.4051 1.4625 1.5193 1.555 1.1044 1.109 1.4003 1.4357 1.545 1.1077 1.1092 1.4415 1.445 1.4333 1.4434 1.4305 1.544 1.109 1.1098 1.397 1.0949 1.3976 1.0945 1.3982 1.0934 1.1061 1.1064 1.1056 1.4296 1.0958 1.0956 1.1014 1.108 1.1074 1.1076 1.1 1.1076 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 6 11 4 4 4 5 5 19 3 3 6 3 3 3 9 9 21 1 1 4 6 6 8 7 7 11 5 5 5 14 14 23 4 4 11 2 2 8 7 7 15 8 8 16 9 9 9 28 28 29 12 12 16 13 13 15 1 1 1 33 33 34 2 2 2 36 36 37 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 5 19 20 19 20 20 6 10 10 9 21 22 21 22 22 4 7 7 8 12 12 11 13 13 14 23 24 23 24 24 11 25 25 8 10 10 15 26 26 16 27 27 28 29 30 29 30 30 16 31 31 15 32 32 33 34 35 34 35 35 36 37 38 37 38 38 113.5803 117.4805 112.2283 110.0681 109.8765 108.2274 108.6958 107.6161 122.022 119.1955 118.7372 112.6419 108.726 109.5032 109.7558 109.5343 106.4887 119.8421 118.5783 121.5093 119.3007 122.0251 118.6702 118.3309 119.5562 122.1099 112.728 109.1256 109.2945 109.612 109.5721 106.3031 121.3347 117.7864 120.8771 114.7614 124.4904 120.7475 120.7513 118.3447 120.8791 120.4862 118.4532 121.0596 110.9276 110.9668 111.5326 107.5947 107.8337 107.8184 120.3683 119.9769 119.6518 120.1521 120.0993 119.7449 105.8561 110.8873 111.1841 109.8981 109.9642 109.0164 111.2094 105.2863 111.2843 109.7492 109.4977 109.734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 17 17 6 6 6 18 18 11 11 11 5 5 19 19 20 20 4 4 4 19 19 19 20 20 20 3 3 10 10 3 3 6 6 3 3 3 21 21 21 22 22 22 1 1 4 4 6 6 12 12 6 6 8 8 7 7 13 13 7 7 11 11 5 5 5 23 23 23 24 24 24 4 4 25 25 7 7 26 26 8 8 27 27 12 12 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 6 6 17 17 17 11 11 18 18 18 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 10 10 10 10 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 8 8 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 4 7 33 34 35 8 10 36 37 38 6 10 6 10 6 10 9 21 22 9 21 22 9 21 22 1 7 1 7 11 25 11 25 14 23 24 14 23 24 14 23 24 8 12 8 12 11 13 11 13 15 26 15 26 2 10 2 10 16 27 16 27 28 29 30 28 29 30 28 29 30 2 8 2 8 16 31 16 31 15 32 15 32 13 32 13 -95.9604 87.0433 -178.5126 62.3382 -59.1234 179.044 -0.6706 -60.718 -179.5217 61.6533 -100.6274 76.8945 19.9723 -162.5059 138.3111 -44.1671 -178.593 59.5293 -56.4468 59.749 -62.1287 -178.1048 -56.8546 -178.7323 65.2917 -1.0252 175.8807 -178.558 -1.6521 -177.7183 2.7674 -0.1145 -179.6288 179.662 -58.3036 57.5583 -59.045 62.9894 178.8513 57.5333 179.5677 -64.5705 179.2679 0.0118 2.324 -176.9321 -1.2164 179.4026 178.0648 -1.3162 -179.5284 2.2698 1.211 -176.9908 179.7837 -0.49 -0.8521 178.8742 0.4212 -179.9528 -178.9354 0.6905 59.6511 -59.8947 179.8746 -62.1085 178.3457 58.115 -178.4017 62.0525 -58.1782 -179.1172 1.1843 0.3821 -179.3163 -0.1992 -179.5784 177.9568 -1.4224 0.6084 179.8984 -179.0077 0.2823 -0.7297 179.9777 178.6515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:14,18,17,9,5,16,15,3,13,12,10,4,8,7,11,6,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OOCC3CC3C3C3CC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s6;s7;s5;s4;s2s8s10;s7;s8;s9;s12;s13s15;s1;s2;s3;s3;s5;s5;s9;s9;s10;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.548867 0.000000 2.862882 4.979264 0.000000 2.402827 3.729535 1.501928 0.000000 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2.475886 7.237781 4.276969 3.785393 0.000000 4.950536 2.793155 5.829810 4.312058 6.529043 3.796664 2.484752 1.430549 8.052979 3.785994 2.514987 2.838538 0.000000 5.980119 7.814781 3.960333 5.123908 2.571854 5.989262 7.193276 7.623962 1.544049 5.701695 6.930685 8.216772 8.948833 0.000000 4.281703 5.058900 6.317583 4.940270 7.058497 3.788587 2.460932 2.842122 8.505158 5.121327 4.284940 1.397568 2.450916 9.427034 0.000000 5.147835 4.191341 6.642584 5.151194 7.357166 4.294425 2.853209 2.455833 8.869589 4.924745 3.787375 2.452994 1.398239 9.760939 1.429613 0.000000 1.476816 6.412581 3.623303 3.318885 4.770226 2.429288 3.253394 4.536714 5.632068 4.569132 5.053268 3.437744 5.600529 6.925015 4.739027 5.682950 0.000000 6.529217 1.462495 5.226135 4.310453 5.622731 5.129776 4.930528 3.742866 6.841101 2.874790 2.451480 6.195324 4.255146 7.593084 6.492415 5.653237 7.274748 0.000000 2.479042 5.896548 1.104430 2.163268 2.170762 2.672915 4.108401 4.916707 2.802281 3.446717 4.620402 5.072994 6.322507 4.238126 6.416231 6.953960 2.930515 6.221370 0.000000 3.835493 5.111597 1.108993 2.164254 2.180250 3.363070 4.589092 4.892822 2.788394 2.743390 4.104350 5.847986 6.302661 4.229044 7.037819 7.233906 4.271993 5.062612 1.786331 0.000000 3.392938 5.837280 2.179656 2.785550 1.107651 3.327312 4.464746 5.068456 2.184211 3.654987 4.703475 5.415349 6.378262 2.813830 6.628500 7.050717 4.600453 6.090235 2.502369 3.089099 0.000000 4.471230 5.016920 2.190904 2.774195 1.109190 3.887163 4.886698 5.017535 2.182503 2.981932 4.171961 6.122742 6.328197 2.799093 7.203772 7.296379 5.555283 4.879680 3.089083 2.545695 1.776121 0.000000 4.602171 7.627177 2.804000 4.222447 2.177103 4.920723 6.313258 7.016778 1.109043 5.205521 6.509302 7.250416 8.422269 2.182569 8.587209 9.112516 5.212192 7.627520 2.571321 3.108136 2.530510 3.094552 0.000000 5.437699 7.016845 2.801050 4.207174 2.179882 5.308018 6.612886 6.975923 1.109837 4.751861 6.132409 7.787741 8.381195 2.182645 9.034390 9.300468 6.057906 6.699155 3.130304 2.550580 3.097381 2.541620 1.775602 0.000000 4.616522 2.763189 2.711479 2.173832 3.224126 3.418384 3.938880 3.467864 4.414718 1.094868 2.172594 5.371508 4.683318 5.395430 6.194725 5.908650 5.384533 2.559725 3.750896 2.547694 3.864431 2.700001 5.116944 4.300915 0.000000 2.515506 5.844638 5.161908 4.123717 5.913523 2.730029 2.177633 3.460842 7.183009 4.902154 4.653597 1.094510 3.932494 8.158459 2.172849 3.451537 2.939636 7.099738 4.945381 6.023622 5.382029 6.365665 7.038224 7.810369 5.975617 0.000000 5.912874 2.423648 6.428350 4.938229 7.068934 4.663650 3.466913 2.175432 8.584369 4.121611 2.731306 3.931831 1.093414 9.429383 3.450461 2.174439 6.568467 3.804803 7.042960 6.780548 7.010802 6.716119 9.058663 8.830142 4.838957 5.025612 0.000000 5.800842 8.043918 4.284622 5.289446 2.835828 5.939202 7.080781 7.616182 2.197194 5.972920 7.094800 7.965216 8.887645 1.106117 9.158798 9.581209 6.853553 7.982865 4.455988 4.796582 2.626351 3.155286 2.547843 3.108247 5.839205 7.829621 9.432754 0.000000 6.487694 7.464924 4.283143 5.277694 2.838475 6.266061 7.351128 7.578859 2.197939 5.580263 6.749242 8.460353 8.849019 1.106446 9.582078 9.761609 7.520711 7.096415 4.802539 4.454055 3.179392 2.612502 3.108547 2.548034 5.135547 8.534580 9.212794 1.785390 0.000000 6.820515 8.819352 4.778373 6.063144 3.536345 6.933020 8.192809 8.659930 2.204475 6.672136 7.945223 9.199990 10.005558 1.105648 10.444054 10.814442 7.641219 8.526013 4.929260 4.913543 3.828496 3.817857 2.531058 2.531232 6.305994 9.085152 10.489496 1.787467 1.787559 0.000000 4.926786 6.125838 7.227053 5.914583 7.946673 4.675970 3.453754 3.937800 9.354344 6.191037 5.380533 2.164352 3.438248 10.249605 1.095816 2.189676 5.256942 7.568669 7.221064 7.988266 7.436493 8.155597 9.359203 9.935960 7.271311 2.506957 4.351769 9.908146 10.458060 11.250344 0.000000 6.215822 4.837548 7.722214 6.222517 8.411066 5.390002 3.948745 3.449990 9.933005 5.903177 4.677447 3.440031 2.166074 10.787807 2.190499 1.095590 6.701403 6.272669 8.048449 8.289273 8.093195 8.300937 10.196369 10.359108 6.839012 4.351801 2.511830 10.590785 10.748902 11.852105 2.515332 0.000000 2.069512 7.453502 4.284267 4.216566 5.246352 3.334097 4.153770 5.513466 5.915701 5.546424 6.076032 4.111255 6.530114 7.126808 5.386606 6.478726 1.101394 8.310519 3.411082 4.978868 4.957782 6.147071 5.318028 6.428030 6.329194 3.365801 7.536831 6.958205 7.844253 7.755535 5.740312 7.464488 0.000000 2.139053 6.373733 3.223848 3.183499 4.559668 2.736822 3.745619 4.823118 5.275240 4.390207 5.062987 4.228056 5.988693 6.694237 5.501128 6.269590 1.108033 7.061455 2.492598 3.623278 4.644510 5.350085 4.855169 5.516566 5.044275 3.915188 6.857621 6.794912 7.285206 7.337934 6.118832 7.301024 1.808734 0.000000 2.142251 6.299186 4.410506 3.785214 5.626384 2.716769 3.049387 4.282392 6.610462 4.820193 5.018929 2.950534 5.134901 7.905487 4.082229 5.053816 1.107383 7.302085 3.877250 4.990663 5.455440 6.296022 6.265546 6.996006 5.727506 2.513576 6.120447 7.831246 8.430657 8.666493 4.524875 6.003963 1.808932 1.803789 0.000000 6.514375 2.130211 4.958641 4.226487 5.056251 5.173876 5.148534 4.105299 6.220632 2.859452 2.769319 6.455208 4.764791 6.800678 6.866032 6.133967 7.418932 1.107622 6.021954 4.848819 5.515674 4.175801 7.099194 6.118675 2.354275 7.287243 4.420433 7.182533 6.209888 7.736738 7.942421 6.808132 8.392505 7.226426 7.589815 0.000000 7.530880 2.048668 6.326017 5.379711 6.685813 6.114650 5.756692 4.447373 7.887444 3.947155 3.330045 6.922124 4.651713 8.569294 7.032859 6.020402 8.259553 1.099960 7.317871 6.144426 7.127890 5.895136 8.702320 7.724338 3.653648 7.890438 3.963182 8.954805 8.002642 9.494586 8.072446 6.473577 9.308641 8.070065 8.207648 1.805575 0.000000 6.521121 2.131141 4.976855 4.226927 5.559823 5.173955 5.163213 4.120388 6.651067 2.864633 2.777099 6.484982 4.788457 7.543825 6.901733 6.165150 7.091519 1.107628 5.939424 4.601437 6.186300 4.907493 7.393333 6.356744 2.356157 7.327453 4.443072 8.053596 7.108811 8.400968 7.986098 6.842346 8.141979 6.719100 7.144928 1.809039 1.805412 0.000000 0.5369649 0.2658199 0.1946852 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 214 214 214 214 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55716 LenC2= 9872 LenP2D= 31625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.91D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 214 214 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -770.785406219962 -770.894673919359 -0.109267699398 -771.085274886532 -0.190600967173 -771.089896953801 -0.004622067268 -771.099049749427 -0.009152795627 -771.099905943637 -0.000856194210 -771.099955000924 -0.000049057287 -771.099963323426 -0.000008322502 -771.099851434058 0.000111889367 -771.099851584398 -0.000000150339 -771.099851726208 -0.000000141810 -771.099851872671 -0.000000146463 -771.099851885633 -0.000000012962 -771.099851886154 -0.000000000521 -771.099851886271 -0.000000000117 -771.099851886274 -0.000000000003 -771.099851886 16 7.679438219848e+02 -4.386079045781e+03 1.551886037692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.61036398e-01 6.25715441e-01 6.32261542e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005508263 -0.005413400 -0.009947903 0.007567397 0.008125040 -0.001509542 -0.001531568 -0.007578789 0.005139358 0.000063178 0.005174531 0.005486835 -0.002929861 -0.001570084 0.000349719 0.009069259 -0.000789920 -0.007010139 -0.007468560 -0.006918340 0.000905244 -0.001829377 0.008675193 0.001000322 -0.000799377 -0.000393216 -0.000116343 -0.008264205 -0.003570895 0.001281067 0.018447791 -0.008102984 -0.003630959 -0.016260333 -0.004518882 0.003888402 -0.006119679 0.017952810 0.001827779 -0.005613548 -0.000199500 -0.000881700 0.015230115 -0.002815003 -0.003289662 0.009690151 -0.011295567 -0.002161535 -0.005858948 -0.009210996 -0.006844687 0.013800600 0.000875758 -0.002779834 0.000755398 0.004447172 -0.002928334 -0.001380167 0.002784149 -0.000964629 -0.000293003 -0.000759735 0.001086188 -0.000502967 0.002002115 0.000471523 0.001050165 -0.000907081 -0.000091227 0.000719372 0.001248083 0.001191041 -0.002578950 0.006002453 0.001002316 -0.000318840 -0.002615559 -0.000836024 0.000680864 0.000657927 -0.000290114 0.001785396 -0.004005429 -0.004654767 0.002106564 0.006604541 -0.001071641 -0.007053646 0.000026503 0.000638764 0.001644879 -0.004337432 -0.000652721 0.005014702 0.001229695 -0.001152005 -0.000490582 -0.006078240 0.007941301 -0.003100809 0.002702407 0.009220702 0.007127553 -0.002199883 0.005850051 -0.007350847 0.003658077 -0.003830249 -0.004128365 0.007468653 0.000898554 -0.005371487 0.003645827 0.006464847 0.018447791 0.005634982 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -771.108365014817 -771.108438141740 -0.000073126923 -771.108375448174 0.000062693565 -771.108374669580 0.000000778594 -771.108376001194 -0.000001331614 -771.108376047446 -0.000000046251 -771.108376101623 -0.000000054177 -771.108376105980 -0.000000004358 -771.108376106108 -0.000000000128 -771.108376106131 -0.000000000023 -771.108376106153 -0.000000000022 -771.108376106 11 7.671360049935e+02 -4.356394585308e+03 1.537530494202e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13234 0.85941 0.94061 0.91708 1.29401 1.06090 1.06920 0.43982 0.26690 0.30432 1.13231 0.85938 0.94289 0.90157 1.17406 0.95405 1.30537 0.37566 0.14763 0.47405 1.17425 0.81413 0.71930 0.70389 0.85575 0.94016 0.88253 0.09494 0.21870 0.14974 1.17438 0.81382 0.75004 0.43789 0.90421 0.90841 0.77281 -0.13560 -0.28249 0.18805 1.17433 0.81422 0.72690 0.61362 0.85675 0.91871 0.87002 0.05500 0.21035 0.12127 1.17437 0.81375 0.75638 0.39216 0.89444 0.79568 0.85588 0.13636 0.08938 0.22151 1.17433 0.81375 0.75167 0.45900 0.90732 0.91730 0.78881 -0.07814 -0.24747 0.20409 1.17430 0.81377 0.74891 0.49084 0.91537 0.90067 0.80698 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0.28021 0.51139 0.27340 0.51655 0.25801 0.51636 0.25723 0.51398 0.25450 0.51334 0.26947 0.51283 0.25855 0.51166 0.26690 0.51302 0.24373 0.51174 0.26755 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.284597 -0.266982 -0.553379 0.468494 -0.361181 -0.129899 0.309332 0.224047 -0.345702 -0.613264 0.136003 -0.408203 -0.392090 -0.697669 -0.249766 -0.238015 -0.526467 -0.531468 0.219916 0.192489 0.221132 0.196468 0.200658 0.190128 0.246939 0.266102 0.273464 0.215006 0.208734 0.215212 0.225433 0.226410 0.231522 0.217191 0.228614 0.221442 0.243241 0.220705 0.00000 -3.71931738e-01 5.91659157e-01 6.68220683e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9454 1.5038 1.6984 2.4576 -104.9343 -91.2679 -109.7009 -2.8918 -3.6265 -3.0756 -2.9666 10.6999 -7.7332 -2.8918 -3.6265 -3.0756 58.1481 42.9696 39.6443 24.9213 -6.5902 1.1563 3.1725 -1.4623 25.7357 6.8494 -4888.8662 -1926.6701 -518.2794 124.2704 -114.0616 180.7134 54.7226 -14.5827 75.2820 -1185.0316 -958.7071 -448.3359 50.2968 -33.0997 64.3757 0 -771.1083761 4.425E-9 3.244E-5 -2.2056184,7.9550818,-5.7494634,-2.1500039,-2.6961878,-2.2866254 C01 [X(C16H20O2)] -0.3719317 0.5916592 0.6682207 @ 0.000086093 0.000059949 0.000053113 0.000030296 -0.000038572 0.000005118 -0.000040146 -0.000009519 -0.000029911 0.000043536 0.000116673 0.000022962 0.000020076 -0.000015245 0.000000647 -0.000066864 -0.000182451 -0.000014683 0.000001227 0.000051547 -0.000006741 -0.000065888 -0.000021435 0.000014953 -0.000007423 -0.000007404 0.000003422 -0.000060727 -0.000085253 0.000016977 0.000085338 0.000049055 -0.000007186 -0.000017447 -0.000000959 0.000010809 0.000014642 0.000013354 0.000002084 -0.000000198 0.000000621 0.000000472 0.000015235 0.000004182 0.000003958 0.000000651 0.000002880 0.000000509 -0.000027998 0.000008732 -0.000088230 -0.000023766 0.000054455 0.000000756 0.000002320 -0.000003379 -0.000011149 0.000004764 0.000008583 -0.000003569 -0.000000577 -0.000003667 -0.000004274 -0.000005325 0.000004805 -0.000002265 -0.000003338 -0.000008530 -0.000007225 0.000000122 0.000002491 -0.000003194 -0.000012068 0.000010900 0.000003966 -0.000002286 0.000000103 0.000006951 -0.000002459 0.000007242 0.000007832 0.000012715 -0.000009070 -0.000014118 0.000003713 0.000008268 -0.000006897 0.000000452 -0.000009564 0.000000608 0.000005003 0.000001211 0.000001933 0.000008787 0.000006120 0.000008695 -0.000000047 0.000003180 -0.000013449 -0.000003974 0.000008854 0.000021623 0.000028950 0.000000682 0.000000777 -0.000012138 -0.000005343 0.000004324 0.000002093 -0.000010607 0.000005447 -0.000013341 -0.000012889 0.000014956 224.1699999999999 AuxInfo=1/0/N:14,18,17,9,5,16,15,3,13,12,10,4,8,7,11,6,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OOCC3CC3C3C3CC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s6;s7;s5;s4;s2s8s10;s7;s8;s9;s12;s13s15;s1;s2;s3;s3;s5;s5;s9;s9;s10;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000183625 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:14,18,17,9,5,16,15,3,13,12,10,4,8,7,11,6,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OOCC3CC3C3C3CC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s6;s7;s5;s4;s2s8s10;s7;s8;s9;s12;s13s15;s1;s2;s3;s3;s5;s5;s9;s9;s10;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31551.inp" -scrdir="/scratch/" chk=000183625-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000183625 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000050 0.086179 0.028029 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.457459e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1280.6197119053 220 512 220 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:14,18,17,9,5,16,15,3,13,12,10,4,8,7,11,6,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OOCC3CC3C3C3CC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s6;s7;s5;s4;s2s8s10;s7;s8;s9;s12;s13s15;s1;s2;s3;s3;s5;s5;s9;s9;s10;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.664460 0.000000 2.916297 5.028601 0.000000 2.446175 3.784759 1.519339 0.000000 3.762117 5.578908 1.555016 2.552252 0.000000 1.426517 4.238562 2.554492 1.400294 3.497846 0.000000 2.465787 3.725269 3.883943 2.479631 4.715025 1.441480 0.000000 3.785391 2.399338 4.399585 2.881708 5.151495 2.490942 1.445036 0.000000 4.845466 6.976323 2.579700 3.929908 1.544993 4.852364 6.163175 6.659518 0.000000 3.751339 2.479710 2.549055 1.435701 3.272475 2.440335 2.844324 2.469190 4.659479 0.000000 4.261929 1.405112 3.843794 2.469576 4.523280 2.835646 2.480190 1.443436 5.980587 1.396978 0.000000 2.884198 4.874910 5.066666 3.795289 5.845977 2.514685 1.433342 2.475886 7.237781 4.276968 3.785394 0.000000 4.950536 2.793155 5.829810 4.312058 6.529043 3.796665 2.484753 1.430549 8.052979 3.785994 2.514987 2.838537 0.000000 5.980119 7.814782 3.960334 5.123908 2.571854 5.989263 7.193277 7.623963 1.544049 5.701695 6.930685 8.216772 8.948833 0.000000 4.281702 5.058900 6.317583 4.940270 7.058497 3.788587 2.460932 2.842122 8.505158 5.121327 4.284941 1.397568 2.450915 9.427034 0.000000 5.147835 4.191341 6.642584 5.151194 7.357166 4.294425 2.853209 2.455833 8.869589 4.924745 3.787376 2.452994 1.398239 9.760940 1.429613 0.000000 1.476816 6.412580 3.623303 3.318885 4.770226 2.429288 3.253394 4.536714 5.632068 4.569132 5.053269 3.437744 5.600528 6.925016 4.739027 5.682950 0.000000 6.529217 1.462495 5.226135 4.310454 5.622730 5.129776 4.930528 3.742866 6.841101 2.874791 2.451479 6.195324 4.255146 7.593085 6.492415 5.653238 7.274747 0.000000 2.479042 5.896547 1.104429 2.163267 2.170763 2.672914 4.108401 4.916707 2.802281 3.446717 4.620402 5.072994 6.322507 4.238127 6.416231 6.953960 2.930516 6.221370 0.000000 3.835493 5.111597 1.108993 2.164253 2.180250 3.363070 4.589093 4.892822 2.788394 2.743390 4.104350 5.847986 6.302661 4.229045 7.037819 7.233906 4.271993 5.062612 1.786331 0.000000 3.392938 5.837280 2.179656 2.785550 1.107651 3.327312 4.464746 5.068457 2.184211 3.654987 4.703476 5.415349 6.378262 2.813830 6.628500 7.050717 4.600453 6.090235 2.502369 3.089099 0.000000 4.471230 5.016919 2.190905 2.774195 1.109190 3.887163 4.886698 5.017535 2.182504 2.981932 4.171961 6.122741 6.328197 2.799094 7.203772 7.296379 5.555284 4.879680 3.089084 2.545695 1.776122 0.000000 4.602171 7.627176 2.804000 4.222446 2.177103 4.920723 6.313258 7.016778 1.109042 5.205521 6.509302 7.250416 8.422269 2.182568 8.587209 9.112516 5.212192 7.627520 2.571321 3.108135 2.530510 3.094551 0.000000 5.437700 7.016845 2.801051 4.207174 2.179883 5.308018 6.612886 6.975924 1.109837 4.751861 6.132409 7.787741 8.381195 2.182645 9.034390 9.300468 6.057907 6.699155 3.130305 2.550580 3.097381 2.541621 1.775602 0.000000 4.616521 2.763189 2.711479 2.173832 3.224126 3.418384 3.938880 3.467864 4.414718 1.094868 2.172594 5.371507 4.683318 5.395431 6.194725 5.908650 5.384533 2.559725 3.750895 2.547694 3.864431 2.700001 5.116944 4.300915 0.000000 2.515506 5.844638 5.161907 4.123716 5.913523 2.730029 2.177633 3.460842 7.183009 4.902154 4.653598 1.094511 3.932494 8.158459 2.172849 3.451537 2.939636 7.099738 4.945380 6.023622 5.382029 6.365665 7.038223 7.810370 5.975617 0.000000 5.912874 2.423648 6.428350 4.938229 7.068934 4.663650 3.466914 2.175432 8.584369 4.121611 2.731306 3.931831 1.093414 9.429383 3.450461 2.174439 6.568467 3.804803 7.042960 6.780547 7.010802 6.716118 9.058663 8.830142 4.838957 5.025612 0.000000 5.800842 8.043918 4.284622 5.289446 2.835828 5.939202 7.080781 7.616182 2.197194 5.972920 7.094800 7.965216 8.887645 1.106116 9.158799 9.581209 6.853554 7.982865 4.455989 4.796582 2.626351 3.155286 2.547842 3.108247 5.839205 7.829621 9.432754 0.000000 6.487694 7.464923 4.283144 5.277694 2.838475 6.266061 7.351128 7.578859 2.197939 5.580263 6.749241 8.460352 8.849019 1.106447 9.582078 9.761609 7.520711 7.096415 4.802539 4.454055 3.179392 2.612502 3.108546 2.548034 5.135547 8.534580 9.212794 1.785390 0.000000 6.820515 8.819352 4.778373 6.063144 3.536345 6.933020 8.192809 8.659930 2.204474 6.672136 7.945223 9.199990 10.005558 1.105647 10.444054 10.814441 7.641219 8.526013 4.929260 4.913543 3.828496 3.817857 2.531058 2.531231 6.305994 9.085151 10.489495 1.787467 1.787559 0.000000 4.926786 6.125838 7.227053 5.914584 7.946673 4.675971 3.453754 3.937800 9.354344 6.191037 5.380534 2.164352 3.438248 10.249606 1.095816 2.189677 5.256942 7.568670 7.221064 7.988266 7.436493 8.155597 9.359203 9.935960 7.271311 2.506957 4.351769 9.908146 10.458060 11.250343 0.000000 6.215822 4.837547 7.722214 6.222517 8.411065 5.390002 3.948745 3.449990 9.933005 5.903177 4.677447 3.440030 2.166074 10.787807 2.190499 1.095589 6.701402 6.272668 8.048448 8.289273 8.093195 8.300936 10.196368 10.359108 6.839012 4.351801 2.511829 10.590785 10.748902 11.852104 2.515332 0.000000 2.069512 7.453501 4.284266 4.216565 5.246352 3.334097 4.153769 5.513466 5.915700 5.546423 6.076032 4.111255 6.530114 7.126808 5.386605 6.478726 1.101394 8.310518 3.411081 4.978868 4.957782 6.147071 5.318028 6.428030 6.329193 3.365800 7.536830 6.958205 7.844253 7.755534 5.740312 7.464487 0.000000 2.139053 6.373734 3.223847 3.183499 4.559669 2.736822 3.745619 4.823118 5.275240 4.390207 5.062988 4.228056 5.988693 6.694238 5.501128 6.269590 1.108033 7.061456 2.492598 3.623279 4.644510 5.350085 4.855169 5.516567 5.044275 3.915188 6.857621 6.794913 7.285206 7.337934 6.118832 7.301024 1.808733 0.000000 2.142250 6.299185 4.410506 3.785213 5.626384 2.716769 3.049386 4.282392 6.610462 4.820192 5.018930 2.950534 5.134900 7.905487 4.082228 5.053816 1.107383 7.302084 3.877250 4.990663 5.455439 6.296022 6.265546 6.996006 5.727506 2.513575 6.120447 7.831245 8.430656 8.666492 4.524875 6.003962 1.808932 1.803789 0.000000 6.514376 2.130211 4.958641 4.226487 5.056251 5.173876 5.148535 4.105300 6.220633 2.859453 2.769318 6.455208 4.764792 6.800679 6.866032 6.133968 7.418932 1.107623 6.021954 4.848819 5.515675 4.175801 7.099193 6.118675 2.354275 7.287243 4.420434 7.182532 6.209887 7.736737 7.942421 6.808132 8.392505 7.226427 7.589815 0.000000 7.530880 2.048668 6.326016 5.379711 6.685812 6.114649 5.756692 4.447372 7.887444 3.947155 3.330044 6.922124 4.651713 8.569294 7.032858 6.020402 8.259553 1.099960 7.317870 6.144425 7.127890 5.895135 8.702318 7.724338 3.653648 7.890438 3.963181 8.954805 8.002642 9.494586 8.072446 6.473576 9.308640 8.070065 8.207648 1.805575 0.000000 6.521121 2.131141 4.976855 4.226927 5.559823 5.173955 5.163214 4.120388 6.651068 2.864634 2.777099 6.484982 4.788457 7.543826 6.901733 6.165150 7.091519 1.107628 5.939425 4.601437 6.186300 4.907493 7.393333 6.356745 2.356157 7.327454 4.443072 8.053596 7.108811 8.400968 7.986098 6.842345 8.141979 6.719100 7.144928 1.809040 1.805411 0.000000 C16H20O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:14,18,17,9,5,16,15,3,13,12,10,4,8,7,11,6,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OOCC3CC3C3C3CC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s6;s7;s5;s4;s2s8s10;s7;s8;s9;s12;s13s15;s1;s2;s3;s3;s5;s5;s9;s9;s10;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5369649 0.2658199 0.1946852 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55716 LenC2= 9872 LenP2D= 31625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.91D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 214 214 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -770.812597539203 -770.912604509475 -0.100006970273 -771.092799886864 -0.180195377389 -771.098335901245 -0.005536014381 -771.107440678733 -0.009104777488 -771.108291973172 -0.000851294439 -771.108348892179 -0.000056919007 -771.108358813002 -0.000009920823 -771.108348574162 0.000010238839 -771.108348584249 -0.000000010086 -771.108348802385 -0.000000218136 -771.108348862143 -0.000000059758 -771.108348879535 -0.000000017393 -771.108348879848 -0.000000000313 -771.108348879931 -0.000000000083 -771.108348879947 -0.000000000016 -771.108348880 16 7.671361209369e+02 -4.356394828276e+03 1.537530646554e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908161. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 5.18D+02 1.43D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 1.46D+02 2.40D+00. 114 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 7.60D-01 6.89D-02. 114 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 1.89D-04 1.44D-03. 63 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 2.56D-08 1.58D-05. 5 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 2.84D-12 1.56D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 1.30D-15 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 526 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.931 -8.493 207.959 -24.514 6.478 112.880 439.734 -12.942 406.333 -68.276 26.928 186.717 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2840.800S 2017-10-15T06:02:44.000+02:00 -18.79274 -18.76861 -9.96068 -9.95180 -9.94287 -9.93843 -9.91185 -9.91126 -9.91048 -9.90058 -9.90036 -9.89908 -9.89771 -9.89743 -9.89203 -9.88717 -9.88585 -9.87784 -0.96849 -0.94168 -0.78700 -0.74798 -0.71529 -0.69703 -0.67902 -0.65571 -0.64522 -0.63825 -0.60357 -0.57293 -0.55696 -0.53178 -0.51562 -0.51114 -0.46930 -0.46055 -0.45884 -0.43361 -0.41374 -0.41142 -0.40421 -0.39701 -0.39366 -0.38271 -0.37586 -0.37125 -0.36918 -0.35897 -0.35652 -0.35060 -0.34403 -0.32483 -0.31160 -0.30712 -0.30099 -0.29667 -0.28996 -0.28819 -0.28387 -0.27347 -0.27109 -0.25116 -0.22527 -0.21501 -0.21218 -0.17160 -0.05895 -0.03671 0.00681 0.04237 0.04649 0.05692 0.08485 0.08821 0.09591 0.10573 0.10767 0.11944 0.13282 0.13533 0.14046 0.14469 0.14651 0.14973 0.15741 0.16139 0.16342 0.16725 0.16811 0.17448 0.18058 0.18392 0.18499 0.19116 0.20363 0.20996 0.21505 0.22179 0.22262 0.22902 0.23026 0.23789 0.24558 0.25502 0.26235 0.26967 0.27627 0.27757 0.28130 0.29111 0.29696 0.30228 0.30858 0.31243 0.31873 0.32017 0.32722 0.33134 0.34167 0.34544 0.35430 0.36320 0.36911 0.37279 0.38430 0.38739 0.39164 0.40072 0.40539 0.41307 0.42529 0.42864 0.43416 0.44022 0.44507 0.45974 0.46270 0.47439 0.47873 0.49555 0.50335 0.52050 0.53141 0.53775 0.55805 0.56345 0.59175 0.60552 0.61682 0.63258 0.64406 0.65488 0.67574 0.69384 0.72354 0.73601 0.76298 0.77570 0.80943 0.83124 0.84462 0.86774 0.87959 0.88362 0.90020 0.91337 0.93564 0.94868 0.95656 0.98049 0.98439 1.00166 1.00706 1.02815 1.03634 1.04870 1.05289 1.06018 1.07496 1.08447 1.09995 1.10539 1.11176 1.11898 1.14441 1.15635 1.16215 1.17744 1.19881 1.20493 1.21285 1.23509 1.25568 1.27069 1.29633 1.33772 1.34242 1.40550 1.47402 1.50343 1.74833 1.81263 22.29806 22.48562 22.51268 22.53010 22.53489 22.58432 22.59997 22.62408 22.63349 22.67348 22.68258 22.70106 22.72361 22.75346 22.78596 22.82456 41.55929 41.57789 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.284592 -0.267028 -0.553418 0.468366 -0.361186 -0.129634 0.309218 0.223989 -0.345703 -0.613371 0.136128 -0.408271 -0.391930 -0.697692 -0.249780 -0.238026 -0.526611 -0.531463 0.219955 0.192498 0.221132 0.196477 0.200663 0.190132 0.246974 0.266141 0.273413 0.215013 0.208741 0.215217 0.225436 0.226416 0.231569 0.217208 0.228638 0.221450 0.243237 0.220694 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C C C C C C C C C C C -0.284592 -0.267028 -0.140965 0.468366 0.056423 -0.129634 0.309218 0.223989 0.045093 -0.366398 0.136128 -0.142131 -0.118517 -0.058721 -0.024344 -0.011610 0.150804 0.153919 0.00000 -4.17792284e-01 4.86222392e-01 7.23895568e-01 2.45931312e+02 -8.49340550e+00 2.07958622e+02 -2.45137440e+01 6.47780010e+00 1.12879869e+02 -9.3278 -0.0005 -0.0004 0.0003 4.6467 8.7714 19.7849 45.3046 65.4330 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5362 45.2816 65.4313 71.1045 84.4293 104.7922 106.4594 134.5931 152.9140 175.0788 185.7574 202.3690 225.6958 232.5736 250.4820 267.2925 270.4619 310.0561 357.3775 381.2265 429.3180 436.2632 469.2394 480.2461 527.2736 563.7879 612.6030 636.2909 639.4683 677.0364 707.7383 732.4152 772.2578 783.1668 799.3008 806.2531 855.7647 893.5299 899.0587 910.0931 927.2528 939.6227 962.2158 975.2019 996.9180 1013.1575 1029.4189 1064.7445 1068.7085 1093.9036 1097.8952 1107.3518 1109.9133 1114.1023 1147.4829 1160.4237 1161.5258 1170.1463 1207.8244 1217.7275 1252.3091 1256.7575 1278.0891 1285.4234 1290.6820 1324.9104 1348.5145 1357.2697 1382.1021 1387.8906 1420.3580 1424.4460 1435.0512 1442.1872 1455.8456 1456.2894 1461.9056 1465.6707 1467.5953 1473.8069 1475.4238 1476.4411 1477.4353 1487.4785 1513.3827 1583.3744 1596.8799 1630.6700 2954.1645 2958.4102 2962.7823 2971.8623 2973.2373 2979.2258 3006.0354 3034.2962 3040.3556 3045.2975 3062.6549 3070.3117 3072.3950 3108.7478 3123.4416 3127.2448 3145.0815 3145.6267 3162.1665 3174.3646 3.3214 4.1834 1.7466 2.8210 2.9061 3.2076 2.4988 3.7240 1.0450 3.9075 3.2794 1.8781 1.2128 3.1827 2.3867 2.5311 2.6377 3.5798 4.9338 3.2907 3.8440 3.9621 5.5308 5.1339 4.2550 4.9764 4.5204 3.4175 4.3823 5.3797 4.4427 1.0896 2.7208 1.4681 1.4645 2.5666 1.6080 1.6738 1.9494 2.9490 1.8827 4.4618 6.5014 1.3663 1.3164 4.1644 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